GlobalMasterEasy Class Reference

#include <GlobalMasterEasy.h>

Inheritance diagram for GlobalMasterEasy:

Protected Member Functions
	GlobalMasterEasy (const char *the_config_name)
virtual	~GlobalMasterEasy ()
int	getAtomID (const char *segid, int resid, const char *aname)
int	getNumAtoms (const char *segid, int resid)
int	getAtomID (const char *segid, int resid, int index)
double	getMass (int atomid)
int	requestAtom (int atomid)
int	getPosition (int atomid, Position &position)
int	addForce (int atomid, Force force)
void	addEnergy (BigReal)
virtual void	easy_init (const char *)
virtual void	easy_calc (void)
Protected Member Functions inherited from GlobalMaster
	GlobalMaster ()
AtomIDList &	modifyRequestedAtoms ()
AtomIDList &	modifyForcedAtoms ()
ForceList &	modifyAppliedForces ()
ResizeArray< AtomIDList > &	modifyRequestedGroups ()
ForceList &	modifyGroupForces ()
IntList &	modifyRequestedGridObjects ()
BigRealList &	modifyGridObjForces ()
AtomIDList::const_iterator	getAtomIdBegin ()
AtomIDList::const_iterator	getAtomIdEnd ()
PositionList::const_iterator	getAtomPositionBegin ()
PositionList::const_iterator	getGroupPositionBegin ()
PositionList::const_iterator	getGroupPositionEnd ()
ForceList::const_iterator	getGroupTotalForceBegin ()
ForceList::const_iterator	getGroupTotalForceEnd ()
IntList::const_iterator	getGridObjIndexBegin ()
IntList::const_iterator	getGridObjIndexEnd ()
BigRealList::const_iterator	getGridObjValueBegin ()
BigRealList::const_iterator	getGridObjValueEnd ()
AtomIDList::const_iterator	getLastAtomsForcedBegin ()
AtomIDList::const_iterator	getLastAtomsForcedEnd ()
ForceList::const_iterator	getLastForcesBegin ()
AtomIDList::const_iterator	getForceIdBegin ()
AtomIDList::const_iterator	getForceIdEnd ()
ForceList::const_iterator	getTotalForce ()
void	requestTotalForce (bool yesno=true)
BigRealList::const_iterator	getGroupMassBegin ()
BigRealList::const_iterator	getGroupMassEnd ()
void	addReductionEnergy (int reductionTag, BigReal energy)
SubmitReduction *	getCurrentReduction ()
void	submitReduction ()

Protected Attributes
char *	config
Protected Attributes inherited from GlobalMaster
bool	totalForceRequested
const Lattice *	lattice
AtomIDList::iterator	atomIdBegin
AtomIDList::iterator	atomIdEnd
PositionList::iterator	atomPositionBegin
PositionList::iterator	groupPositionBegin
PositionList::iterator	groupPositionEnd
BigRealList::iterator	groupMassBegin
BigRealList::iterator	groupMassEnd
ForceList::iterator	groupTotalForceBegin
ForceList::iterator	groupTotalForceEnd
IntList::iterator	gridObjIndexBegin
IntList::iterator	gridObjIndexEnd
BigRealList::iterator	gridObjValueBegin
BigRealList::iterator	gridObjValueEnd
AtomIDList::iterator	lastAtomsForcedBegin
ForceList::iterator	lastForcesBegin
AtomIDList::iterator	lastAtomsForcedEnd
AtomIDList::iterator	forceIdBegin
AtomIDList::iterator	forceIdEnd
ForceList::iterator	totalForceBegin
bool	reqAtomsChanged
AtomIDList	reqAtoms
bool	appForcesChanged
AtomIDList	fAtoms
ForceList	appForces
bool	reqGroupsChanged
ResizeArray< AtomIDList >	reqGroups
ForceList	grpForces
bool	reqGridObjsChanged
IntList	reqGridObjs
BigRealList	gridobjForces

Additional Inherited Members
Public Member Functions inherited from GlobalMaster
void	processData (AtomIDList::iterator a_i, AtomIDList::iterator a_e, PositionList::iterator p_i, PositionList::iterator g_i, PositionList::iterator g_e, BigRealList::iterator gm_i, BigRealList::iterator gm_e, ForceList::iterator gtf_i, ForceList::iterator gtf_e, IntList::iterator goi_i, IntList::iterator goi_e, BigRealList::iterator gov_i, BigRealList::iterator gov_e, AtomIDList::iterator last_atoms_forced_i, AtomIDList::iterator last_atoms_forced_e, ForceList::iterator last_forces_i, AtomIDList::iterator, AtomIDList::iterator, ForceList::iterator)
bool	changedAtoms ()
const AtomIDList &	requestedAtoms ()
bool	changedForces ()
const AtomIDList &	forcedAtoms ()
const ForceList &	appliedForces ()
bool	changedGroups ()
const ResizeArray< AtomIDList > &	requestedGroups ()
const ForceList &	groupForces ()
bool	changedGridObjs ()
const IntList &	requestedGridObjs ()
const BigRealList &	gridObjForces ()
bool	requestedTotalForces ()
void	clearChanged ()
virtual	~GlobalMaster ()
void	check () const
void	setLattice (const Lattice *lat)
Public Attributes inherited from GlobalMaster
int	step
int	globalMasterStep
int	old_num_groups_requested

Detailed Description

Definition at line 19 of file GlobalMasterEasy.h.

Constructor & Destructor Documentation

GlobalMasterEasy()

GlobalMasterEasy::GlobalMasterEasy ( const char *  the_config_name )

protected

Definition at line 33 of file GlobalMasterEasy.C.

References DebugM, Node::molecule, and Node::Object().

                                                              {
  DebugM(1,"Here\n");

  molecule = Node::Object()->molecule;
  int len = strlen(the_config_name);
  configName = new char[len+1];
  strcpy(configName,the_config_name);

  initialize();
}

~GlobalMasterEasy()

GlobalMasterEasy::~GlobalMasterEasy ( )

protectedvirtual

Definition at line 44 of file GlobalMasterEasy.C.

                                    {
  delete [] configName;
}

Member Function Documentation

addEnergy()

void GlobalMasterEasy::addEnergy ( BigReal  e )

protected

Definition at line 102 of file GlobalMasterEasy.C.

Referenced by GlobalMasterMisc::easy_calc().

                                          {
  energy += e;
}

addForce()

int GlobalMasterEasy::addForce ( int  atomid, Force  force  )

protected

Definition at line 94 of file GlobalMasterEasy.C.

References ResizeArray< Elem >::add(), GlobalMaster::modifyAppliedForces(), GlobalMaster::modifyForcedAtoms(), and Molecule::numAtoms.

Referenced by GlobalMasterMisc::easy_calc().

{
  if ( atomid < 0 || atomid >= molecule->numAtoms ) return -1;  // failure
  modifyForcedAtoms().add(atomid);
  modifyAppliedForces().add(force);
  return 0;  // success
}

easy_calc()

void GlobalMasterEasy::easy_calc ( void  )

protectedvirtual

Reimplemented in GlobalMasterMisc.

Definition at line 176 of file GlobalMasterEasy.C.

                                 {
  CkPrintf("Default GlobalMasterEasy::easy_calc() called.\n");
}

easy_init()

void GlobalMasterEasy::easy_init ( const char *  )

protectedvirtual

Reimplemented in GlobalMasterMisc.

Definition at line 172 of file GlobalMasterEasy.C.

                                             {
  CkPrintf("Default GlobalMasterEasy::easy_init() called.\n");
}

getAtomID() [1/2]

int GlobalMasterEasy::getAtomID ( const char *  segid, int  resid, const char *  aname  )

protected

Definition at line 49 of file GlobalMasterEasy.C.

References Molecule::get_atom_from_name().

{
  return molecule->get_atom_from_name(segid,resid,aname);
}

getAtomID() [2/2]

int GlobalMasterEasy::getAtomID ( const char *  segid, int  resid, int  index  )

protected

Definition at line 61 of file GlobalMasterEasy.C.

References Molecule::get_atom_from_index_in_residue().

{
  return molecule->get_atom_from_index_in_residue(segid,resid,index);
}

getMass()

double GlobalMasterEasy::getMass ( int  atomid )

protected

Definition at line 66 of file GlobalMasterEasy.C.

References Molecule::atommass(), and Molecule::numAtoms.

{
  if ( atomid < 0 || atomid >= molecule->numAtoms ) return -1.;  // failure
  return molecule->atommass(atomid);
}

getNumAtoms()

int GlobalMasterEasy::getNumAtoms ( const char *  segid, int  resid  )

protected

Definition at line 55 of file GlobalMasterEasy.C.

References Molecule::get_residue_size().

{
  return molecule->get_residue_size(segid,resid);
}

getPosition()

int GlobalMasterEasy::getPosition ( int  atomid, Position &  position  )

protected

Definition at line 80 of file GlobalMasterEasy.C.

References GlobalMaster::getAtomIdBegin(), GlobalMaster::getAtomIdEnd(), and GlobalMaster::getAtomPositionBegin().

Referenced by GlobalMasterMisc::easy_calc().

{
  AtomIDList::const_iterator a_i = getAtomIdBegin();
  AtomIDList::const_iterator a_e = getAtomIdEnd();
  PositionList::const_iterator p_i = getAtomPositionBegin();
  for ( ; a_i != a_e; ++a_i, ++p_i ) {
    if ( *a_i == atomid ) {
      position = *p_i;
      return 0;  // success
    }
  }
  return -1;  // failure
}

requestAtom()

int GlobalMasterEasy::requestAtom ( int  atomid )

protected

Definition at line 73 of file GlobalMasterEasy.C.

References ResizeArray< Elem >::add(), GlobalMaster::modifyRequestedAtoms(), and Molecule::numAtoms.

Referenced by GlobalMasterMisc::easy_init().

{
  if ( atomid < 0 || atomid >= molecule->numAtoms ) return -1;  // failure
  modifyRequestedAtoms().add(atomid);
  return 0;  // success
}

Member Data Documentation

config

char* GlobalMasterEasy::config

protected

Definition at line 36 of file GlobalMasterEasy.h.

Referenced by GlobalMasterMisc::easy_init(), and GlobalMasterMisc::GlobalMasterMisc().

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The documentation for this class was generated from the following files:

• GlobalMasterEasy.h
• GlobalMasterEasy.C